N-[(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 510873
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN2CCCCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16(25)22-20-14-24(21(26)15-23-11-5-3-4-6-12-23)13-19(20)17-7-9-18(27-2)10-8-17/h7-10,19-20H,3-6,11-15H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: PRCSUSUBKBBSLC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(azepan-1-ylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.679061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.697573
• LogD (pH = 7.4): 0.07361796
• Log P: 1.029018
• 摩尔折射率: 105.3661 cm^3
• 极化性: 41.1134 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5